Algebraic diagrammatic construction for the polarization propagator with spin-orbit coupling

Abstract

Spin-orbit coupling (SOC) effects are of great importance for understanding photochemical and -physical relaxation processes. Mean-field approaches have been shown to allow for the efficient calculation of SOC elements without significantly comprising accuracy. We have combined an atomic mean-field approach with the algebraic diagrammatic construction scheme for the polarization propagator, an ab initio excited state method based on perturbation theory. In addition to describing the details of our implementation, we show results from test calculations on the organic molecules thiophene and 1,2-dithiin and compare our computed SOC values at ADC level to known literature values.